(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C28H33N7O3 — CID 90966040

About (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90966040) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 90966040
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CCO)CC4)cc3)n2)cc1)[C@@H]1CCCN1
• InChI: InChI=1S/C28H33N7O3/c36-19-12-26(37)35-17-15-34(16-18-35)23-9-7-22(8-10-23)32-28-30-14-11-24(33-28)20-3-5-21(6-4-20)31-27(38)25-2-1-13-29-25/h3-11,14,25,29,36H,1-2,12-13,15-19H2,(H,31,38)(H,30,32,33)/t25-/m0/s1
• InChIKey: BCDGUEBIKPVOJO-VWLOTQADSA-N
• XLogP: 2.61
• TPSA: 122.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 90966040) is (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CCO)CC4)cc3)n2)cc1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is BCDGUEBIKPVOJO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N7O3/c36-19-12-26(37)35-17-15-34(16-18-35)23-9-7-22(8-10-23)32-28-30-14-11-24(33-28)20-3-5-21(6-4-20)31-27(38)25-2-1-13-29-25/h3-11,14,25,29,36H,1-2,12-13,15-19H2,(H,31,38)(H,30,32,33)/t25-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90966040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).